656493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 26 26 27 27 28 28 29 29 30 12 16 17 18 18 22 13 44 16 23 14 45 15 46 19 48 20 49 21 50 25 13 17 31 14 32 15 33 16 34 35 36 37 19 38 20 39 21 40 22 41 42 43 24 25 47 26 27 28 51 29 52 30 53 30 54 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 13 17 31 1 1 13 4 14 12 32 2 1 14 6 13 15 33 1 1 15 7 16 14 34 2 1 16 1 5 15 35 1 1 18 2 19 3 38 2 1 19 8 18 20 39 1 1 20 9 21 19 40 2 1 21 10 22 20 41 2 1 23 5 25 24 47 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7.7331 6.001 4.269 6.001 9.4651 7.7331 9.4651 6.001 4.269 2.5369 7.7331 6.8671 6.8671 7.7331 8.5991 8.5991 6.001 5.135 5.135 4.269 3.403 3.403 9.4651 10.3312 8.5991 10.3312 11.1972 11.1972 12.0632 12.0632 6.8671 6.8671 7.1962 8.5991 8.5991 5.3905 5.789 5.672 5.135 3.732 3.403 2.7924 3.1909 5.4641 7.1962 10.0021 10.0021 6.001 3.732 2 9.7942 11.1972 11.1972 12.6002 12.6002 -0.5 0.5 0.5 -2.5 -0.5 -3.5 -2.5 2.5 3.5 2.5 1.5 -1 -2 -2.5 -2 -1 -0.5 1 2 2.5 2 1 0.5 1 1 2 0.5 2.5 1 2 -0.38 -2.62 -2.81 -2.62 -0.38 -0.3923 -1.0826 1.31 2.62 2.81 2.62 1.1077 0.4174 -2.19 -3.81 -2.19 0.19 3.12 3.81 2.19 2.31 -0.12 3.12 0.69 2.31 5 6 5 6 5 6 5 6 6 5 8 8 8 8 8 8 12 13 14 15 16 18 19 20 21 23 24 24 26 27 28 29 17 4 6 7 5 2 8 9 10 5 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 593 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3C00000000000000000000000000000000000000344880000000000000010000001E00000800000C14B1980330088000060090062042000002000020000008880000088819B622803118A2700025C0010FA80FC0E0AC0E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]acetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-phenyl-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YYYCJNDALLBNEG-GNRUMFBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.14784599 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H25NO10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 182 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.14784599 30 10 10 0 0 0 0 0 1 -1